2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid

C9H9ClF3N3O2 — CID 162662943

IUPAC2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H8ClN3.C2HF3O2/c8-5-1-3-6(4-2-5)11-7(9)10;3-2(4,5)1(6)7/h1-4H,(H4,9,10,11);(H,6,7)
InChIKeyJAVNAWAYMYNAAS-UHFFFAOYSA-N
MW283.64 g/mol
LogP1.88
Rot. Bonds1

About 2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid

2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid (PubChem CID 162662943) has the molecular formula C9H9ClF3N3O2 and a molecular weight of 283.64 g/mol. Its IUPAC name is 2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid
PubChem CID162662943
Molecular FormulaC9H9ClF3N3O2
Molecular Weight283.64 g/mol
Exact Mass283.03
IUPAC Name2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H8ClN3.C2HF3O2/c8-5-1-3-6(4-2-5)11-7(9)10;3-2(4,5)1(6)7/h1-4H,(H4,9,10,11);(H,6,7)
InChIKeyJAVNAWAYMYNAAS-UHFFFAOYSA-N
XLogP1.88
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.64
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid (CID 162662943) is 2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid is NC(N)=Nc1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is JAVNAWAYMYNAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3.C2HF3O2/c8-5-1-3-6(4-2-5)11-7(9)10;3-2(4,5)1(6)7/h1-4H,(H4,9,10,11);(H,6,7).
What are the key properties of 2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid?
2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 283.64 g/mol, XLogP of 1.88, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162662943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).